PC-Compounds ::= {
{
id {
id cid 56032733
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31
},
aid2 {
14,
15,
19,
25,
24,
28,
31,
10,
11,
14,
12,
13,
15,
18,
24,
47,
10,
12,
32,
33,
34,
35,
13,
36,
37,
38,
39,
40,
41,
16,
17,
18,
42,
43,
19,
20,
44,
45,
21,
22,
46,
23,
48,
23,
49,
50,
26,
51,
52,
53,
27,
54,
28,
55,
29,
30,
56,
31,
57,
58
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 26,
ltop 24,
lbottom 54,
right 27,
rtop 55,
rbottom 28,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 65292, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 62703, 10, -4 },
{ 49177, 10, -4 },
{ 50981, 10, -4 },
{ 45981, 10, -4 },
{ 48392, 10, -4 },
{ 34746, 10, -4 },
{ 40981, 10, -4 },
{ 57216, 10, -4 },
{ 36971, 10, -4 },
{ 5499, 10, -3 },
{ 5532, 10, -3 },
{ 45981, 10, -4 },
{ 49686, 10, -4 },
{ 3732, 10, -3 },
{ 54025, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 52731, 10, -4 },
{ 2, 10, 0 },
{ 47098, 10, -4 },
{ 51436, 10, -4 },
{ 45803, 10, -4 },
{ 35808, 10, -4 },
{ 33004, 10, -4 },
{ 41266, 10, -4 },
{ 3088, 10, -3 },
{ 2916, 10, -3 },
{ 4236, 10, -3 },
{ 35395, 10, -4 },
{ 62802, 10, -4 },
{ 61081, 10, -4 },
{ 30771, 10, -4 },
{ 35591, 10, -4 },
{ 5637, 10, -3 },
{ 6119, 10, -3 },
{ 44652, 10, -4 },
{ 45248, 10, -4 },
{ 59059, 10, -4 },
{ 58464, 10, -4 },
{ 4269, 10, -3 },
{ 42209, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 40915, 10, -4 },
{ 57619, 10, -4 },
{ 32015, 10, -4 },
{ 27167, 10, -4 },
{ 41451, 10, -4 }
},
y {
{ -66, 10, -2 },
{ -53263, 10, -4 },
{ -38263, 10, -4 },
{ 27945, 10, -4 },
{ 62146, 10, -4 },
{ -16356, 10, -4 },
{ -38263, 10, -4 },
{ 18188, 10, -4 },
{ -24175, 10, -4 },
{ -16356, 10, -4 },
{ -24175, 10, -4 },
{ -33924, 10, -4 },
{ -33924, 10, -4 },
{ -7347, 10, -4 },
{ -48263, 10, -4 },
{ 916, 10, -4 },
{ -53263, 10, -4 },
{ 9925, 10, -4 },
{ -48263, 10, -4 },
{ -63263, 10, -4 },
{ -53263, 10, -4 },
{ -68263, 10, -4 },
{ -63263, 10, -4 },
{ 27197, 10, -4 },
{ -33263, 10, -4 },
{ 3546, 10, -3 },
{ 44469, 10, -4 },
{ 52732, 10, -4 },
{ 53031, 10, -4 },
{ 6263, 10, -3 },
{ 68263, 10, -4 },
{ -19327, 10, -4 },
{ -26865, 10, -4 },
{ -10312, 10, -4 },
{ -13666, 10, -4 },
{ -26865, 10, -4 },
{ -19327, 10, -4 },
{ -33924, 10, -4 },
{ -39969, 10, -4 },
{ -39969, 10, -4 },
{ -33924, 10, -4 },
{ 4535, 10, -4 },
{ -3413, 10, -4 },
{ 6306, 10, -4 },
{ 14254, 10, -4 },
{ -66363, 10, -4 },
{ 17724, 10, -4 },
{ -50163, 10, -4 },
{ -74463, 10, -4 },
{ -66363, 10, -4 },
{ -27894, 10, -4 },
{ -30163, 10, -4 },
{ -38632, 10, -4 },
{ 34996, 10, -4 },
{ 44933, 10, -4 },
{ 48126, 10, -4 },
{ 64721, 10, -4 },
{ 7446, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
17,
17,
19,
20,
21,
22,
28,
29,
30
},
aid2 {
28,
31,
19,
20,
21,
22,
23,
23,
29,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 653, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B38000000000000000000000000000001200000003000
0000058000000001C000001E00100000000C04E19806320683C004408802A95290008208002420
000888810E0CC80C663E84F51B963968E6F61188A98798C8208E00000000000800000000000000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-3-(2-furyl)-N-[3-[4-(2-methoxybenzoyl)-1,4-diazepan-1-
yl]-3-oxo-propyl]prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-3-(2-furanyl)-N-[3-[4-[(2-methoxyphenyl)-oxomethyl]-1,
4-diazepan-1-yl]-3-oxopropyl]-2-propenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-3-(furan-2-yl)-N-[3-[4-(2-methoxybenzoyl
)-1,4-diazepan-1-yl]-3-oxopropyl]prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-3-(furan-2-yl)-N-[3-[4-(2-methoxybenzoyl)-1,4-diazepan
-1-yl]-3-oxopropyl]prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-3-(furan-2-yl)-N-[3-[4-(2-methoxyphenyl)carbonyl-1,4-d
iazepan-1-yl]-3-oxidanylidene-propyl]prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(E)-3-(2-furyl)-N-[3-keto-3-(4-o-anisoyl-1,4-diazepan-1-yl
)propyl]acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H27N3O5/c1-30-20-8-3-2-7-19(20)23(29)26-14-5-1
3-25(15-16-26)22(28)11-12-24-21(27)10-9-18-6-4-17-31-18/h2-4,6-10,17H,5,11-16H
2,1H3,(H,24,27)/b10-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YHAHFEYVLJZCPW-MDZDMXLPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.19507097"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1C(=O)N2CCCN(CC2)C(=O)CCNC(=O)C=CC3=CC=CO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1C(=O)N2CCCN(CC2)C(=O)CCNC(=O)/C=C/C3=CC=CO3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 921, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.19507097"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}